NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634347 |
5z2o   |
36148 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5z2o
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 327
_Distance_constraint_stats_list.Viol_count 223
_Distance_constraint_stats_list.Viol_total 19.239
_Distance_constraint_stats_list.Viol_max 0.025
_Distance_constraint_stats_list.Viol_rms 0.0013
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0043
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ALA 0.006 0.002 13 0 "[ . 1 . 2]"
1 3 LEU 0.004 0.002 13 0 "[ . 1 . 2]"
1 4 ARG 0.007 0.001 9 0 "[ . 1 . 2]"
1 5 ARG 0.007 0.001 9 0 "[ . 1 . 2]"
1 6 LEU 0.006 0.001 9 0 "[ . 1 . 2]"
1 7 ALA 0.052 0.004 9 0 "[ . 1 . 2]"
1 8 ARG 0.002 0.001 15 0 "[ . 1 . 2]"
1 9 LYS 0.042 0.003 8 0 "[ . 1 . 2]"
1 10 ILE 0.052 0.004 9 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 HIS 0.199 0.007 19 0 "[ . 1 . 2]"
1 13 ALA 0.185 0.010 3 0 "[ . 1 . 2]"
1 14 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.124 0.007 19 0 "[ . 1 . 2]"
1 16 LYS 0.534 0.025 5 0 "[ . 1 . 2]"
1 17 TYR 0.696 0.025 5 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ALA HA 1 3 LEU H . . 3.330 2.365 2.175 2.697 . 0 0 "[ . 1 . 2]" 1
2 1 2 ALA HA 1 3 LEU HG . . 5.030 4.814 4.051 5.032 0.002 13 0 "[ . 1 . 2]" 1
3 1 2 ALA HA 1 4 ARG H . . 4.920 3.337 3.210 3.433 . 0 0 "[ . 1 . 2]" 1
4 1 2 ALA HA 1 4 ARG HB2 . . 4.480 4.420 4.176 4.481 0.001 9 0 "[ . 1 . 2]" 1
5 1 2 ALA HA 1 4 ARG HD3 . . 4.370 3.256 2.936 3.699 . 0 0 "[ . 1 . 2]" 1
6 1 2 ALA HA 1 5 ARG H . . 5.500 5.476 5.376 5.501 0.001 18 0 "[ . 1 . 2]" 1
7 1 2 ALA MB 1 3 LEU H . . 5.240 3.614 3.443 3.720 . 0 0 "[ . 1 . 2]" 1
8 1 2 ALA MB 1 4 ARG H . . 5.500 3.844 3.260 4.417 . 0 0 "[ . 1 . 2]" 1
9 1 3 LEU H 1 3 LEU HB2 . . 4.010 3.591 2.661 3.894 . 0 0 "[ . 1 . 2]" 1
10 1 3 LEU H 1 3 LEU QB . . 3.330 2.910 2.611 3.080 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU H 1 3 LEU HB3 . . 4.010 3.234 2.785 3.798 . 0 0 "[ . 1 . 2]" 1
12 1 3 LEU H 1 3 LEU MD1 . . 5.500 4.035 3.816 4.170 . 0 0 "[ . 1 . 2]" 1
13 1 3 LEU H 1 3 LEU HG . . 3.160 2.641 2.294 2.944 . 0 0 "[ . 1 . 2]" 1
14 1 3 LEU H 1 4 ARG H . . 3.230 2.395 2.181 2.673 . 0 0 "[ . 1 . 2]" 1
15 1 3 LEU H 1 4 ARG HA . . 5.090 4.357 4.210 4.588 . 0 0 "[ . 1 . 2]" 1
16 1 3 LEU H 1 4 ARG HB2 . . 4.640 4.218 3.893 4.562 . 0 0 "[ . 1 . 2]" 1
17 1 3 LEU H 1 4 ARG HD2 . . 5.140 3.104 2.645 3.498 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU H 1 4 ARG HD3 . . 5.500 3.028 2.622 3.302 . 0 0 "[ . 1 . 2]" 1
19 1 3 LEU H 1 5 ARG H . . 5.500 4.982 4.562 5.401 . 0 0 "[ . 1 . 2]" 1
20 1 3 LEU H 1 7 ALA H . . 5.460 5.455 5.428 5.461 0.001 13 0 "[ . 1 . 2]" 1
21 1 3 LEU HA 1 4 ARG H . . 3.490 2.972 2.943 3.014 . 0 0 "[ . 1 . 2]" 1
22 1 3 LEU HA 1 4 ARG HD2 . . 5.500 5.045 4.837 5.355 . 0 0 "[ . 1 . 2]" 1
23 1 3 LEU HA 1 4 ARG HD3 . . 5.500 5.165 4.875 5.339 . 0 0 "[ . 1 . 2]" 1
24 1 3 LEU HA 1 5 ARG H . . 4.820 4.224 3.730 4.571 . 0 0 "[ . 1 . 2]" 1
25 1 3 LEU HA 1 6 LEU H . . 4.120 3.156 2.973 3.288 . 0 0 "[ . 1 . 2]" 1
26 1 3 LEU HA 1 6 LEU HB3 . . 3.400 2.335 2.243 2.482 . 0 0 "[ . 1 . 2]" 1
27 1 3 LEU HA 1 6 LEU MD2 . . 3.560 3.233 2.977 3.437 . 0 0 "[ . 1 . 2]" 1
28 1 3 LEU HA 1 7 ALA H . . 4.820 3.283 3.199 3.494 . 0 0 "[ . 1 . 2]" 1
29 1 3 LEU QB 1 3 LEU MD1 . . 2.800 2.015 1.928 2.100 . 0 0 "[ . 1 . 2]" 1
30 1 3 LEU QB 1 6 LEU HB3 . . 3.100 3.008 2.819 3.101 0.001 13 0 "[ . 1 . 2]" 1
31 1 3 LEU MD1 1 7 ALA H . . 5.500 4.077 3.465 4.864 . 0 0 "[ . 1 . 2]" 1
32 1 3 LEU MD2 1 4 ARG H . . 5.500 4.283 3.716 4.718 . 0 0 "[ . 1 . 2]" 1
33 1 3 LEU HG 1 4 ARG H . . 5.310 3.950 3.645 4.855 . 0 0 "[ . 1 . 2]" 1
34 1 4 ARG H 1 4 ARG HB2 . . 3.090 2.187 2.138 2.279 . 0 0 "[ . 1 . 2]" 1
35 1 4 ARG H 1 4 ARG HD2 . . 5.500 2.883 2.575 3.290 . 0 0 "[ . 1 . 2]" 1
36 1 4 ARG H 1 4 ARG HD3 . . 5.500 2.530 2.244 2.721 . 0 0 "[ . 1 . 2]" 1
37 1 4 ARG H 1 4 ARG HG2 . . 4.140 4.098 3.986 4.141 0.001 13 0 "[ . 1 . 2]" 1
38 1 4 ARG H 1 4 ARG HG3 . . 5.160 3.988 3.637 4.223 . 0 0 "[ . 1 . 2]" 1
39 1 4 ARG H 1 5 ARG H . . 3.490 2.664 2.449 2.911 . 0 0 "[ . 1 . 2]" 1
40 1 4 ARG H 1 5 ARG QG . . 4.610 3.787 3.686 3.914 . 0 0 "[ . 1 . 2]" 1
41 1 4 ARG H 1 6 LEU H . . 5.020 3.637 3.549 3.720 . 0 0 "[ . 1 . 2]" 1
42 1 4 ARG H 1 6 LEU HB3 . . 5.060 4.633 4.456 4.882 . 0 0 "[ . 1 . 2]" 1
43 1 4 ARG H 1 7 ALA H . . 5.310 4.608 4.516 4.695 . 0 0 "[ . 1 . 2]" 1
44 1 4 ARG HA 1 4 ARG HD2 . . 3.380 2.625 2.277 3.123 . 0 0 "[ . 1 . 2]" 1
45 1 4 ARG HA 1 4 ARG HG3 . . 2.710 2.376 2.259 2.469 . 0 0 "[ . 1 . 2]" 1
46 1 4 ARG HA 1 7 ALA H . . 4.360 4.327 4.152 4.361 0.001 11 0 "[ . 1 . 2]" 1
47 1 4 ARG HA 1 7 ALA MB . . 3.860 3.603 3.410 3.679 . 0 0 "[ . 1 . 2]" 1
48 1 4 ARG HB2 1 4 ARG HD3 . . 2.760 2.356 2.182 2.529 . 0 0 "[ . 1 . 2]" 1
49 1 4 ARG HB2 1 4 ARG HG2 . . 2.960 2.466 2.408 2.558 . 0 0 "[ . 1 . 2]" 1
50 1 4 ARG HB2 1 5 ARG H . . 3.240 2.576 2.326 2.955 . 0 0 "[ . 1 . 2]" 1
51 1 4 ARG HB3 1 4 ARG HG3 . . 2.730 2.475 2.417 2.567 . 0 0 "[ . 1 . 2]" 1
52 1 4 ARG HB3 1 5 ARG H . . 3.680 2.991 2.724 3.335 . 0 0 "[ . 1 . 2]" 1
53 1 4 ARG HD2 1 4 ARG HG3 . . 2.860 2.358 2.283 2.453 . 0 0 "[ . 1 . 2]" 1
54 1 4 ARG HD3 1 4 ARG HG2 . . 2.780 2.549 2.441 2.653 . 0 0 "[ . 1 . 2]" 1
55 1 4 ARG HD3 1 5 ARG H . . 5.340 4.538 4.135 4.808 . 0 0 "[ . 1 . 2]" 1
56 1 5 ARG H 1 5 ARG HD2 . . 5.390 4.435 4.087 4.646 . 0 0 "[ . 1 . 2]" 1
57 1 5 ARG H 1 5 ARG QD . . 4.620 3.985 3.678 4.087 . 0 0 "[ . 1 . 2]" 1
58 1 5 ARG H 1 5 ARG HD3 . . 5.390 4.529 4.096 4.723 . 0 0 "[ . 1 . 2]" 1
59 1 5 ARG H 1 5 ARG HG2 . . 3.780 2.455 2.016 3.152 . 0 0 "[ . 1 . 2]" 1
60 1 5 ARG H 1 5 ARG HG3 . . 3.780 2.407 1.951 2.784 . 0 0 "[ . 1 . 2]" 1
61 1 5 ARG H 1 6 LEU H . . 3.580 2.446 2.232 2.602 . 0 0 "[ . 1 . 2]" 1
62 1 5 ARG H 1 6 LEU HA . . 5.500 5.081 4.909 5.209 . 0 0 "[ . 1 . 2]" 1
63 1 5 ARG H 1 7 ALA H . . 5.150 4.602 4.255 4.864 . 0 0 "[ . 1 . 2]" 1
64 1 5 ARG HA 1 5 ARG HB2 . . 2.740 2.498 2.469 2.514 . 0 0 "[ . 1 . 2]" 1
65 1 5 ARG HA 1 5 ARG QG . . 3.570 3.353 3.334 3.404 . 0 0 "[ . 1 . 2]" 1
66 1 5 ARG HB2 1 5 ARG QD . . 3.010 2.153 2.059 2.274 . 0 0 "[ . 1 . 2]" 1
67 1 5 ARG HB2 1 6 LEU H . . 3.830 3.828 3.812 3.831 0.001 9 0 "[ . 1 . 2]" 1
68 1 5 ARG HB2 1 6 LEU HA . . 4.650 4.461 4.435 4.504 . 0 0 "[ . 1 . 2]" 1
69 1 5 ARG QD 1 6 LEU H . . 4.520 3.653 2.656 4.148 . 0 0 "[ . 1 . 2]" 1
70 1 5 ARG HD2 1 6 LEU H . . 5.280 3.932 2.943 4.580 . 0 0 "[ . 1 . 2]" 1
71 1 5 ARG HD2 1 6 LEU HA . . 5.500 4.336 2.801 5.486 . 0 0 "[ . 1 . 2]" 1
72 1 5 ARG HD3 1 6 LEU H . . 5.280 4.447 2.925 4.889 . 0 0 "[ . 1 . 2]" 1
73 1 5 ARG HD3 1 6 LEU HA . . 5.500 4.808 2.776 5.482 . 0 0 "[ . 1 . 2]" 1
74 1 5 ARG QG 1 6 LEU H . . 3.090 2.142 2.036 2.249 . 0 0 "[ . 1 . 2]" 1
75 1 6 LEU H 1 6 LEU HB2 . . 3.470 2.562 2.484 2.651 . 0 0 "[ . 1 . 2]" 1
76 1 6 LEU H 1 6 LEU HB3 . . 3.280 2.473 2.407 2.534 . 0 0 "[ . 1 . 2]" 1
77 1 6 LEU H 1 6 LEU MD1 . . 5.080 4.087 4.027 4.145 . 0 0 "[ . 1 . 2]" 1
78 1 6 LEU H 1 6 LEU MD2 . . 4.620 4.198 4.174 4.223 . 0 0 "[ . 1 . 2]" 1
79 1 6 LEU H 1 7 ALA H . . 3.340 2.818 2.691 2.937 . 0 0 "[ . 1 . 2]" 1
80 1 6 LEU HA 1 6 LEU HB2 . . 2.880 2.443 2.413 2.471 . 0 0 "[ . 1 . 2]" 1
81 1 6 LEU HA 1 6 LEU MD1 . . 3.290 2.137 2.094 2.203 . 0 0 "[ . 1 . 2]" 1
82 1 6 LEU HA 1 8 ARG H . . 4.440 4.038 3.974 4.098 . 0 0 "[ . 1 . 2]" 1
83 1 6 LEU HA 1 9 LYS H . . 4.710 3.937 3.884 4.004 . 0 0 "[ . 1 . 2]" 1
84 1 6 LEU HA 1 9 LYS QD . . 4.080 3.120 2.572 3.953 . 0 0 "[ . 1 . 2]" 1
85 1 6 LEU HA 1 9 LYS QG . . 3.130 2.602 2.439 2.755 . 0 0 "[ . 1 . 2]" 1
86 1 6 LEU HA 1 10 ILE H . . 5.270 4.447 4.337 4.590 . 0 0 "[ . 1 . 2]" 1
87 1 6 LEU HA 1 10 ILE MD . . 5.500 3.793 3.684 3.967 . 0 0 "[ . 1 . 2]" 1
88 1 6 LEU HA 1 10 ILE HG13 . . 4.550 4.049 3.943 4.206 . 0 0 "[ . 1 . 2]" 1
89 1 6 LEU HB2 1 6 LEU MD2 . . 2.970 2.277 2.205 2.364 . 0 0 "[ . 1 . 2]" 1
90 1 6 LEU HB2 1 7 ALA H . . 4.080 3.608 3.555 3.655 . 0 0 "[ . 1 . 2]" 1
91 1 6 LEU HB3 1 6 LEU MD2 . . 2.910 2.358 2.305 2.456 . 0 0 "[ . 1 . 2]" 1
92 1 6 LEU HB3 1 7 ALA H . . 3.570 2.107 2.017 2.201 . 0 0 "[ . 1 . 2]" 1
93 1 6 LEU HB3 1 7 ALA HA . . 4.290 4.218 4.152 4.289 . 0 0 "[ . 1 . 2]" 1
94 1 6 LEU HB3 1 7 ALA MB . . 3.990 3.685 3.643 3.720 . 0 0 "[ . 1 . 2]" 1
95 1 6 LEU HB3 1 10 ILE MD . . 4.120 3.632 3.487 3.739 . 0 0 "[ . 1 . 2]" 1
96 1 6 LEU MD1 1 7 ALA H . . 4.840 4.123 4.011 4.229 . 0 0 "[ . 1 . 2]" 1
97 1 6 LEU MD1 1 9 LYS H . . 5.170 4.787 4.654 4.853 . 0 0 "[ . 1 . 2]" 1
98 1 6 LEU MD1 1 9 LYS HE2 . . 5.500 4.050 2.788 4.841 . 0 0 "[ . 1 . 2]" 1
99 1 6 LEU MD1 1 9 LYS HE3 . . 5.500 3.669 1.898 4.812 . 0 0 "[ . 1 . 2]" 1
100 1 6 LEU MD1 1 9 LYS QG . . 3.480 2.904 2.827 3.012 . 0 0 "[ . 1 . 2]" 1
101 1 6 LEU MD1 1 10 ILE H . . 4.730 4.126 4.028 4.180 . 0 0 "[ . 1 . 2]" 1
102 1 6 LEU MD1 1 10 ILE MD . . 3.590 2.299 2.119 2.663 . 0 0 "[ . 1 . 2]" 1
103 1 6 LEU MD1 1 10 ILE HG12 . . 3.820 3.515 3.375 3.626 . 0 0 "[ . 1 . 2]" 1
104 1 6 LEU MD1 1 10 ILE HG13 . . 3.610 2.807 2.675 2.896 . 0 0 "[ . 1 . 2]" 1
105 1 6 LEU MD2 1 7 ALA H . . 5.500 3.932 3.777 4.052 . 0 0 "[ . 1 . 2]" 1
106 1 6 LEU HG 1 7 ALA H . . 4.280 3.226 3.044 3.421 . 0 0 "[ . 1 . 2]" 1
107 1 6 LEU HG 1 7 ALA HA . . 4.120 3.500 3.364 3.629 . 0 0 "[ . 1 . 2]" 1
108 1 6 LEU HG 1 10 ILE MD . . 3.320 1.901 1.883 1.918 . 0 0 "[ . 1 . 2]" 1
109 1 6 LEU HG 1 10 ILE HG12 . . 4.970 4.300 4.092 4.384 . 0 0 "[ . 1 . 2]" 1
110 1 7 ALA H 1 7 ALA MB . . 3.150 2.206 2.162 2.230 . 0 0 "[ . 1 . 2]" 1
111 1 7 ALA H 1 8 ARG H . . 3.440 2.716 2.699 2.730 . 0 0 "[ . 1 . 2]" 1
112 1 7 ALA H 1 8 ARG HB3 . . 5.310 4.898 4.862 4.969 . 0 0 "[ . 1 . 2]" 1
113 1 7 ALA H 1 10 ILE H . . 4.970 4.972 4.968 4.974 0.004 9 0 "[ . 1 . 2]" 1
114 1 7 ALA H 1 10 ILE HB . . 5.500 4.964 4.910 5.024 . 0 0 "[ . 1 . 2]" 1
115 1 7 ALA HA 1 10 ILE H . . 3.810 3.520 3.387 3.612 . 0 0 "[ . 1 . 2]" 1
116 1 7 ALA HA 1 10 ILE HB . . 2.760 2.375 2.252 2.497 . 0 0 "[ . 1 . 2]" 1
117 1 7 ALA HA 1 10 ILE MD . . 3.590 1.969 1.952 1.980 . 0 0 "[ . 1 . 2]" 1
118 1 7 ALA HA 1 10 ILE HG13 . . 3.940 3.455 3.188 3.635 . 0 0 "[ . 1 . 2]" 1
119 1 7 ALA MB 1 8 ARG H . . 3.570 2.854 2.830 2.877 . 0 0 "[ . 1 . 2]" 1
120 1 7 ALA MB 1 10 ILE MD . . 5.270 3.292 3.195 3.368 . 0 0 "[ . 1 . 2]" 1
121 1 8 ARG H 1 8 ARG HA . . 2.930 2.801 2.781 2.821 . 0 0 "[ . 1 . 2]" 1
122 1 8 ARG H 1 8 ARG HB3 . . 3.080 2.427 2.386 2.491 . 0 0 "[ . 1 . 2]" 1
123 1 8 ARG H 1 10 ILE MD . . 5.500 4.443 4.348 4.537 . 0 0 "[ . 1 . 2]" 1
124 1 8 ARG H 1 11 ALA H . . 5.200 4.740 4.684 4.802 . 0 0 "[ . 1 . 2]" 1
125 1 8 ARG HA 1 8 ARG HB2 . . 2.700 2.405 2.390 2.438 . 0 0 "[ . 1 . 2]" 1
126 1 8 ARG HA 1 8 ARG HD2 . . 5.500 3.993 2.057 4.936 . 0 0 "[ . 1 . 2]" 1
127 1 8 ARG HA 1 8 ARG QD . . 4.730 3.383 2.038 4.267 . 0 0 "[ . 1 . 2]" 1
128 1 8 ARG HA 1 8 ARG HD3 . . 5.500 3.957 2.083 4.980 . 0 0 "[ . 1 . 2]" 1
129 1 8 ARG HA 1 8 ARG QG . . 3.590 2.689 2.463 3.071 . 0 0 "[ . 1 . 2]" 1
130 1 8 ARG HA 1 11 ALA H . . 4.840 3.973 3.846 4.090 . 0 0 "[ . 1 . 2]" 1
131 1 8 ARG HA 1 12 HIS H . . 4.210 3.926 3.756 4.082 . 0 0 "[ . 1 . 2]" 1
132 1 8 ARG HA 1 12 HIS HB2 . . 4.510 4.318 4.167 4.449 . 0 0 "[ . 1 . 2]" 1
133 1 8 ARG HB3 1 9 LYS H . . 2.960 2.193 2.128 2.247 . 0 0 "[ . 1 . 2]" 1
134 1 8 ARG HD2 1 9 LYS H . . 5.500 4.909 4.009 5.413 . 0 0 "[ . 1 . 2]" 1
135 1 8 ARG HD3 1 9 LYS H . . 5.500 4.729 4.132 5.393 . 0 0 "[ . 1 . 2]" 1
136 1 8 ARG QG 1 9 LYS H . . 3.120 2.924 2.831 3.081 . 0 0 "[ . 1 . 2]" 1
137 1 8 ARG QG 1 12 HIS HB2 . . 4.440 3.495 3.326 3.641 . 0 0 "[ . 1 . 2]" 1
138 1 8 ARG HG2 1 12 HIS HB2 . . 5.150 4.318 3.670 5.151 0.001 15 0 "[ . 1 . 2]" 1
139 1 8 ARG HG3 1 12 HIS HB2 . . 5.150 3.874 3.371 4.359 . 0 0 "[ . 1 . 2]" 1
140 1 9 LYS H 1 9 LYS HD2 . . 5.500 4.414 4.078 4.709 . 0 0 "[ . 1 . 2]" 1
141 1 9 LYS H 1 9 LYS QD . . 4.630 3.937 3.725 4.093 . 0 0 "[ . 1 . 2]" 1
142 1 9 LYS H 1 9 LYS HD3 . . 5.500 4.448 4.176 4.647 . 0 0 "[ . 1 . 2]" 1
143 1 9 LYS H 1 9 LYS HG2 . . 3.770 1.973 1.948 2.044 . 0 0 "[ . 1 . 2]" 1
144 1 9 LYS H 1 9 LYS QG . . 3.200 1.949 1.924 2.018 . 0 0 "[ . 1 . 2]" 1
145 1 9 LYS H 1 9 LYS HG3 . . 3.770 3.038 2.894 3.120 . 0 0 "[ . 1 . 2]" 1
146 1 9 LYS H 1 10 ILE H . . 3.550 2.717 2.656 2.760 . 0 0 "[ . 1 . 2]" 1
147 1 9 LYS H 1 10 ILE HA . . 5.500 5.310 5.254 5.347 . 0 0 "[ . 1 . 2]" 1
148 1 9 LYS H 1 10 ILE MD . . 5.500 4.919 4.852 4.975 . 0 0 "[ . 1 . 2]" 1
149 1 9 LYS H 1 10 ILE HG13 . . 5.500 4.241 4.135 4.310 . 0 0 "[ . 1 . 2]" 1
150 1 9 LYS H 1 11 ALA H . . 5.500 4.685 4.617 4.741 . 0 0 "[ . 1 . 2]" 1
151 1 9 LYS H 1 12 HIS HB2 . . 5.230 4.866 4.787 4.944 . 0 0 "[ . 1 . 2]" 1
152 1 9 LYS HA 1 9 LYS QD . . 4.590 4.412 4.264 4.501 . 0 0 "[ . 1 . 2]" 1
153 1 9 LYS HA 1 9 LYS QE . . 5.340 4.652 4.256 5.314 . 0 0 "[ . 1 . 2]" 1
154 1 9 LYS HA 1 9 LYS QG . . 3.450 3.335 3.330 3.338 . 0 0 "[ . 1 . 2]" 1
155 1 9 LYS HA 1 10 ILE HA . . 5.170 4.810 4.784 4.828 . 0 0 "[ . 1 . 2]" 1
156 1 9 LYS HA 1 11 ALA H . . 5.360 4.961 4.897 5.012 . 0 0 "[ . 1 . 2]" 1
157 1 9 LYS HA 1 12 HIS H . . 3.960 3.828 3.771 3.897 . 0 0 "[ . 1 . 2]" 1
158 1 9 LYS HA 1 12 HIS HB2 . . 4.560 3.132 3.014 3.248 . 0 0 "[ . 1 . 2]" 1
159 1 9 LYS HA 1 12 HIS HB3 . . 3.190 3.192 3.191 3.193 0.003 8 0 "[ . 1 . 2]" 1
160 1 9 LYS QD 1 9 LYS QG . . 2.370 2.029 2.014 2.068 . 0 0 "[ . 1 . 2]" 1
161 1 9 LYS QG 1 10 ILE H . . 4.030 2.062 2.031 2.106 . 0 0 "[ . 1 . 2]" 1
162 1 9 LYS QG 1 10 ILE HA . . 4.510 3.453 3.426 3.535 . 0 0 "[ . 1 . 2]" 1
163 1 9 LYS QG 1 10 ILE MD . . 5.170 3.521 3.453 3.613 . 0 0 "[ . 1 . 2]" 1
164 1 9 LYS QG 1 10 ILE HG12 . . 5.230 3.465 3.415 3.536 . 0 0 "[ . 1 . 2]" 1
165 1 9 LYS QG 1 10 ILE HG13 . . 2.970 2.161 2.097 2.240 . 0 0 "[ . 1 . 2]" 1
166 1 9 LYS QG 1 11 ALA H . . 5.340 4.648 4.598 4.691 . 0 0 "[ . 1 . 2]" 1
167 1 9 LYS HG2 1 10 ILE H . . 4.880 2.832 2.760 2.999 . 0 0 "[ . 1 . 2]" 1
168 1 9 LYS HG3 1 10 ILE H . . 4.880 2.118 2.066 2.172 . 0 0 "[ . 1 . 2]" 1
169 1 10 ILE H 1 10 ILE HB . . 3.150 2.556 2.538 2.569 . 0 0 "[ . 1 . 2]" 1
170 1 10 ILE H 1 10 ILE MD . . 4.120 3.320 3.278 3.380 . 0 0 "[ . 1 . 2]" 1
171 1 10 ILE H 1 10 ILE HG12 . . 3.860 3.478 3.417 3.539 . 0 0 "[ . 1 . 2]" 1
172 1 10 ILE H 1 10 ILE HG13 . . 3.320 2.045 2.014 2.096 . 0 0 "[ . 1 . 2]" 1
173 1 10 ILE H 1 11 ALA H . . 3.560 2.891 2.825 2.934 . 0 0 "[ . 1 . 2]" 1
174 1 10 ILE H 1 12 HIS H . . 5.500 4.216 4.155 4.251 . 0 0 "[ . 1 . 2]" 1
175 1 10 ILE H 1 13 ALA MB . . 5.350 4.671 4.623 4.729 . 0 0 "[ . 1 . 2]" 1
176 1 10 ILE HA 1 10 ILE HG12 . . 3.210 2.673 2.634 2.698 . 0 0 "[ . 1 . 2]" 1
177 1 10 ILE HA 1 10 ILE HG13 . . 3.300 2.857 2.826 2.899 . 0 0 "[ . 1 . 2]" 1
178 1 10 ILE HA 1 11 ALA HA . . 4.860 4.800 4.791 4.808 . 0 0 "[ . 1 . 2]" 1
179 1 10 ILE HA 1 12 HIS H . . 4.750 4.744 4.710 4.751 0.001 2 0 "[ . 1 . 2]" 1
180 1 10 ILE HA 1 13 ALA H . . 4.060 3.921 3.885 3.955 . 0 0 "[ . 1 . 2]" 1
181 1 10 ILE HA 1 13 ALA MB . . 3.110 2.928 2.884 2.988 . 0 0 "[ . 1 . 2]" 1
182 1 10 ILE HB 1 10 ILE MD . . 3.600 2.361 2.322 2.392 . 0 0 "[ . 1 . 2]" 1
183 1 10 ILE HB 1 11 ALA H . . 3.320 2.177 2.140 2.225 . 0 0 "[ . 1 . 2]" 1
184 1 10 ILE HB 1 14 VAL MG2 . . 4.780 4.509 4.500 4.514 . 0 0 "[ . 1 . 2]" 1
185 1 10 ILE MD 1 11 ALA H . . 4.780 4.115 4.072 4.169 . 0 0 "[ . 1 . 2]" 1
186 1 10 ILE HG12 1 11 ALA H . . 4.990 4.840 4.819 4.865 . 0 0 "[ . 1 . 2]" 1
187 1 10 ILE HG13 1 11 ALA H . . 4.660 4.135 4.118 4.147 . 0 0 "[ . 1 . 2]" 1
188 1 10 ILE MG 1 11 ALA H . . 4.960 3.053 3.013 3.107 . 0 0 "[ . 1 . 2]" 1
189 1 10 ILE MG 1 11 ALA HA . . 4.150 3.316 3.298 3.334 . 0 0 "[ . 1 . 2]" 1
190 1 10 ILE MG 1 14 VAL H . . 5.080 4.252 4.218 4.284 . 0 0 "[ . 1 . 2]" 1
191 1 10 ILE MG 1 14 VAL MG2 . . 2.930 2.493 2.488 2.500 . 0 0 "[ . 1 . 2]" 1
192 1 11 ALA H 1 11 ALA MB . . 3.060 2.171 2.160 2.187 . 0 0 "[ . 1 . 2]" 1
193 1 11 ALA H 1 12 HIS H . . 3.750 2.855 2.810 2.885 . 0 0 "[ . 1 . 2]" 1
194 1 11 ALA H 1 12 HIS HA . . 5.500 5.416 5.382 5.439 . 0 0 "[ . 1 . 2]" 1
195 1 11 ALA H 1 12 HIS HB2 . . 5.090 4.746 4.694 4.785 . 0 0 "[ . 1 . 2]" 1
196 1 11 ALA H 1 13 ALA H . . 4.660 4.531 4.518 4.544 . 0 0 "[ . 1 . 2]" 1
197 1 11 ALA H 1 13 ALA MB . . 5.500 4.999 4.976 5.031 . 0 0 "[ . 1 . 2]" 1
198 1 11 ALA HA 1 13 ALA H . . 5.100 4.861 4.842 4.883 . 0 0 "[ . 1 . 2]" 1
199 1 11 ALA HA 1 14 VAL H . . 4.020 3.644 3.640 3.648 . 0 0 "[ . 1 . 2]" 1
200 1 11 ALA HA 1 14 VAL HB . . 3.340 2.798 2.767 2.827 . 0 0 "[ . 1 . 2]" 1
201 1 11 ALA HA 1 14 VAL MG2 . . 3.440 3.081 3.068 3.088 . 0 0 "[ . 1 . 2]" 1
202 1 11 ALA HA 1 15 LYS H . . 4.470 4.242 4.206 4.290 . 0 0 "[ . 1 . 2]" 1
203 1 11 ALA HA 1 15 LYS QD . . 4.360 3.796 3.570 4.151 . 0 0 "[ . 1 . 2]" 1
204 1 11 ALA MB 1 12 HIS H . . 3.570 2.350 2.333 2.382 . 0 0 "[ . 1 . 2]" 1
205 1 11 ALA MB 1 12 HIS HA . . 4.150 3.726 3.718 3.741 . 0 0 "[ . 1 . 2]" 1
206 1 11 ALA MB 1 12 HIS HB2 . . 4.250 3.856 3.838 3.881 . 0 0 "[ . 1 . 2]" 1
207 1 11 ALA MB 1 13 ALA H . . 5.230 4.695 4.671 4.728 . 0 0 "[ . 1 . 2]" 1
208 1 11 ALA MB 1 14 VAL H . . 5.500 4.651 4.647 4.660 . 0 0 "[ . 1 . 2]" 1
209 1 11 ALA MB 1 14 VAL HB . . 5.000 4.215 4.192 4.236 . 0 0 "[ . 1 . 2]" 1
210 1 11 ALA MB 1 14 VAL MG2 . . 5.500 4.373 4.364 4.379 . 0 0 "[ . 1 . 2]" 1
211 1 12 HIS H 1 12 HIS HB2 . . 2.990 2.109 2.096 2.121 . 0 0 "[ . 1 . 2]" 1
212 1 12 HIS H 1 13 ALA H . . 3.350 2.912 2.900 2.918 . 0 0 "[ . 1 . 2]" 1
213 1 12 HIS H 1 13 ALA MB . . 5.020 4.483 4.474 4.489 . 0 0 "[ . 1 . 2]" 1
214 1 12 HIS H 1 14 VAL H . . 5.430 4.150 4.136 4.162 . 0 0 "[ . 1 . 2]" 1
215 1 12 HIS H 1 15 LYS H . . 4.690 4.595 4.582 4.613 . 0 0 "[ . 1 . 2]" 1
216 1 12 HIS HA 1 12 HIS HB2 . . 3.010 2.733 2.717 2.751 . 0 0 "[ . 1 . 2]" 1
217 1 12 HIS HA 1 14 VAL H . . 5.500 4.364 4.348 4.374 . 0 0 "[ . 1 . 2]" 1
218 1 12 HIS HA 1 15 LYS H . . 4.130 3.311 3.300 3.324 . 0 0 "[ . 1 . 2]" 1
219 1 12 HIS HA 1 15 LYS HB2 . . 3.610 2.488 2.465 2.514 . 0 0 "[ . 1 . 2]" 1
220 1 12 HIS HA 1 15 LYS QD . . 3.420 2.149 1.987 2.579 . 0 0 "[ . 1 . 2]" 1
221 1 12 HIS HA 1 15 LYS HG3 . . 4.520 3.921 3.854 4.027 . 0 0 "[ . 1 . 2]" 1
222 1 12 HIS HA 1 16 LYS H . . 4.470 4.453 4.426 4.473 0.003 13 0 "[ . 1 . 2]" 1
223 1 12 HIS HB2 1 14 VAL H . . 5.500 5.393 5.362 5.416 . 0 0 "[ . 1 . 2]" 1
224 1 12 HIS HB2 1 15 LYS H . . 5.500 5.504 5.500 5.507 0.007 19 0 "[ . 1 . 2]" 1
225 1 12 HIS HB2 1 15 LYS HB2 . . 5.500 5.211 5.190 5.242 . 0 0 "[ . 1 . 2]" 1
226 1 12 HIS HB2 1 15 LYS QD . . 5.340 4.256 4.111 4.554 . 0 0 "[ . 1 . 2]" 1
227 1 12 HIS HB3 1 13 ALA H . . 3.350 2.335 2.303 2.360 . 0 0 "[ . 1 . 2]" 1
228 1 12 HIS HB3 1 13 ALA MB . . 4.110 3.787 3.768 3.804 . 0 0 "[ . 1 . 2]" 1
229 1 12 HIS HB3 1 14 VAL H . . 5.500 4.832 4.810 4.848 . 0 0 "[ . 1 . 2]" 1
230 1 12 HIS HB3 1 15 LYS H . . 5.500 5.070 5.055 5.085 . 0 0 "[ . 1 . 2]" 1
231 1 12 HIS HB3 1 15 LYS HB2 . . 5.500 5.060 5.009 5.114 . 0 0 "[ . 1 . 2]" 1
232 1 12 HIS HB3 1 16 LYS H . . 5.500 5.504 5.502 5.505 0.005 5 0 "[ . 1 . 2]" 1
233 1 13 ALA H 1 13 ALA MB . . 3.190 2.234 2.233 2.235 . 0 0 "[ . 1 . 2]" 1
234 1 13 ALA H 1 14 VAL H . . 3.590 2.823 2.821 2.825 . 0 0 "[ . 1 . 2]" 1
235 1 13 ALA H 1 14 VAL HB . . 5.490 5.066 5.060 5.071 . 0 0 "[ . 1 . 2]" 1
236 1 13 ALA H 1 14 VAL MG2 . . 5.500 4.428 4.417 4.436 . 0 0 "[ . 1 . 2]" 1
237 1 13 ALA H 1 15 LYS H . . 5.040 4.063 4.049 4.078 . 0 0 "[ . 1 . 2]" 1
238 1 13 ALA H 1 16 LYS H . . 5.150 4.841 4.819 4.859 . 0 0 "[ . 1 . 2]" 1
239 1 13 ALA H 1 17 TYR HD1 . . 5.500 5.509 5.508 5.510 0.010 3 0 "[ . 1 . 2]" 1
240 1 13 ALA HA 1 14 VAL HA . . 5.500 4.744 4.742 4.746 . 0 0 "[ . 1 . 2]" 1
241 1 13 ALA HA 1 15 LYS H . . 4.670 4.230 4.197 4.266 . 0 0 "[ . 1 . 2]" 1
242 1 13 ALA HA 1 16 LYS H . . 4.310 3.506 3.492 3.521 . 0 0 "[ . 1 . 2]" 1
243 1 13 ALA HA 1 16 LYS QB . . 3.310 2.792 2.718 2.874 . 0 0 "[ . 1 . 2]" 1
244 1 13 ALA HA 1 17 TYR H . . 4.460 3.673 3.620 3.770 . 0 0 "[ . 1 . 2]" 1
245 1 13 ALA HA 1 17 TYR HD1 . . 3.840 3.016 2.999 3.057 . 0 0 "[ . 1 . 2]" 1
246 1 13 ALA HA 1 17 TYR HE1 . . 5.340 4.164 4.130 4.234 . 0 0 "[ . 1 . 2]" 1
247 1 13 ALA MB 1 14 VAL H . . 3.580 2.550 2.543 2.556 . 0 0 "[ . 1 . 2]" 1
248 1 13 ALA MB 1 14 VAL HB . . 5.300 4.574 4.569 4.580 . 0 0 "[ . 1 . 2]" 1
249 1 13 ALA MB 1 14 VAL MG2 . . 3.850 3.072 3.043 3.093 . 0 0 "[ . 1 . 2]" 1
250 1 13 ALA MB 1 15 LYS H . . 5.250 4.385 4.368 4.399 . 0 0 "[ . 1 . 2]" 1
251 1 13 ALA MB 1 17 TYR H . . 5.160 4.265 4.223 4.328 . 0 0 "[ . 1 . 2]" 1
252 1 13 ALA MB 1 17 TYR HD1 . . 3.840 2.845 2.779 2.870 . 0 0 "[ . 1 . 2]" 1
253 1 13 ALA MB 1 17 TYR HE1 . . 4.910 3.318 3.240 3.411 . 0 0 "[ . 1 . 2]" 1
254 1 14 VAL H 1 14 VAL HB . . 3.190 2.490 2.486 2.494 . 0 0 "[ . 1 . 2]" 1
255 1 14 VAL H 1 14 VAL MG2 . . 3.650 2.394 2.367 2.408 . 0 0 "[ . 1 . 2]" 1
256 1 14 VAL H 1 15 LYS H . . 3.800 2.511 2.506 2.517 . 0 0 "[ . 1 . 2]" 1
257 1 14 VAL H 1 15 LYS HB2 . . 5.250 4.674 4.637 4.703 . 0 0 "[ . 1 . 2]" 1
258 1 14 VAL H 1 17 TYR H . . 4.870 4.712 4.649 4.759 . 0 0 "[ . 1 . 2]" 1
259 1 14 VAL HA 1 14 VAL MG2 . . 2.930 2.300 2.282 2.323 . 0 0 "[ . 1 . 2]" 1
260 1 14 VAL HA 1 15 LYS HA . . 5.500 4.706 4.698 4.715 . 0 0 "[ . 1 . 2]" 1
261 1 14 VAL HA 1 16 LYS H . . 4.840 3.857 3.830 3.881 . 0 0 "[ . 1 . 2]" 1
262 1 14 VAL HA 1 17 TYR H . . 4.430 3.606 3.483 3.686 . 0 0 "[ . 1 . 2]" 1
263 1 14 VAL HA 1 17 TYR HB2 . . 5.120 2.869 2.822 2.915 . 0 0 "[ . 1 . 2]" 1
264 1 14 VAL HA 1 17 TYR HD1 . . 4.980 4.402 4.341 4.430 . 0 0 "[ . 1 . 2]" 1
265 1 14 VAL HA 1 18 GLY H . . 4.100 3.350 3.121 3.564 . 0 0 "[ . 1 . 2]" 1
266 1 14 VAL HB 1 15 LYS H . . 3.480 2.888 2.863 2.913 . 0 0 "[ . 1 . 2]" 1
267 1 14 VAL HB 1 15 LYS HA . . 4.710 4.377 4.365 4.386 . 0 0 "[ . 1 . 2]" 1
268 1 14 VAL HB 1 15 LYS QD . . 5.340 4.517 4.357 4.726 . 0 0 "[ . 1 . 2]" 1
269 1 14 VAL MG1 1 15 LYS H . . 5.500 3.647 3.635 3.659 . 0 0 "[ . 1 . 2]" 1
270 1 14 VAL MG1 1 15 LYS HA . . 4.630 3.600 3.598 3.603 . 0 0 "[ . 1 . 2]" 1
271 1 14 VAL MG2 1 15 LYS H . . 4.980 3.960 3.948 3.973 . 0 0 "[ . 1 . 2]" 1
272 1 14 VAL MG2 1 15 LYS HG3 . . 5.500 4.818 4.762 4.856 . 0 0 "[ . 1 . 2]" 1
273 1 15 LYS H 1 15 LYS HB2 . . 2.950 2.395 2.358 2.424 . 0 0 "[ . 1 . 2]" 1
274 1 15 LYS H 1 15 LYS HD2 . . 5.390 3.918 3.338 4.561 . 0 0 "[ . 1 . 2]" 1
275 1 15 LYS H 1 15 LYS QD . . 4.680 3.336 3.245 3.597 . 0 0 "[ . 1 . 2]" 1
276 1 15 LYS H 1 15 LYS HD3 . . 5.390 3.906 3.360 4.580 . 0 0 "[ . 1 . 2]" 1
277 1 15 LYS H 1 15 LYS HG2 . . 4.790 3.930 3.906 3.964 . 0 0 "[ . 1 . 2]" 1
278 1 15 LYS H 1 15 LYS HG3 . . 3.700 2.559 2.512 2.602 . 0 0 "[ . 1 . 2]" 1
279 1 15 LYS H 1 17 TYR H . . 5.180 4.221 4.114 4.277 . 0 0 "[ . 1 . 2]" 1
280 1 15 LYS H 1 18 GLY H . . 5.500 4.953 4.767 5.092 . 0 0 "[ . 1 . 2]" 1
281 1 15 LYS HA 1 15 LYS HB3 . . 2.800 2.513 2.496 2.536 . 0 0 "[ . 1 . 2]" 1
282 1 15 LYS HA 1 15 LYS HG2 . . 3.730 2.809 2.661 2.853 . 0 0 "[ . 1 . 2]" 1
283 1 15 LYS HA 1 15 LYS HG3 . . 3.910 2.697 2.671 2.785 . 0 0 "[ . 1 . 2]" 1
284 1 15 LYS HA 1 17 TYR H . . 5.250 4.966 4.773 5.090 . 0 0 "[ . 1 . 2]" 1
285 1 15 LYS HA 1 18 GLY H . . 5.410 4.420 4.157 4.662 . 0 0 "[ . 1 . 2]" 1
286 1 15 LYS HB2 1 16 LYS H . . 3.380 3.221 3.177 3.257 . 0 0 "[ . 1 . 2]" 1
287 1 15 LYS HB2 1 17 TYR H . . 5.500 5.487 5.420 5.506 0.006 3 0 "[ . 1 . 2]" 1
288 1 15 LYS HB3 1 15 LYS HE2 . . 5.500 3.668 2.339 4.763 . 0 0 "[ . 1 . 2]" 1
289 1 15 LYS HB3 1 15 LYS HE3 . . 5.500 3.853 2.288 5.071 . 0 0 "[ . 1 . 2]" 1
290 1 15 LYS QD 1 15 LYS HG3 . . 2.530 2.226 2.159 2.382 . 0 0 "[ . 1 . 2]" 1
291 1 16 LYS H 1 16 LYS HB2 . . 3.500 2.844 2.784 2.934 . 0 0 "[ . 1 . 2]" 1
292 1 16 LYS H 1 16 LYS QB . . 3.060 2.355 2.336 2.370 . 0 0 "[ . 1 . 2]" 1
293 1 16 LYS H 1 16 LYS HB3 . . 3.500 2.516 2.453 2.563 . 0 0 "[ . 1 . 2]" 1
294 1 16 LYS H 1 16 LYS HG2 . . 4.810 4.429 4.336 4.501 . 0 0 "[ . 1 . 2]" 1
295 1 16 LYS H 1 16 LYS QG . . 4.160 4.012 3.974 4.026 . 0 0 "[ . 1 . 2]" 1
296 1 16 LYS H 1 16 LYS HG3 . . 4.810 4.592 4.539 4.674 . 0 0 "[ . 1 . 2]" 1
297 1 16 LYS H 1 17 TYR H . . 3.540 2.273 2.189 2.330 . 0 0 "[ . 1 . 2]" 1
298 1 16 LYS H 1 17 TYR HB3 . . 5.500 5.520 5.515 5.525 0.025 5 0 "[ . 1 . 2]" 1
299 1 16 LYS H 1 18 GLY H . . 4.390 3.862 3.673 4.042 . 0 0 "[ . 1 . 2]" 1
300 1 16 LYS HA 1 16 LYS HG2 . . 3.760 3.196 2.976 3.445 . 0 0 "[ . 1 . 2]" 1
301 1 16 LYS HA 1 16 LYS QG . . 3.230 2.434 2.347 2.544 . 0 0 "[ . 1 . 2]" 1
302 1 16 LYS HA 1 16 LYS HG3 . . 3.760 2.536 2.402 2.744 . 0 0 "[ . 1 . 2]" 1
303 1 16 LYS HA 1 18 GLY H . . 5.120 4.822 4.468 5.115 . 0 0 "[ . 1 . 2]" 1
304 1 16 LYS QB 1 16 LYS QE . . 3.500 2.998 1.961 3.503 0.003 18 0 "[ . 1 . 2]" 1
305 1 16 LYS QB 1 17 TYR H . . 3.370 2.398 2.309 2.554 . 0 0 "[ . 1 . 2]" 1
306 1 16 LYS QB 1 17 TYR HB2 . . 4.580 4.247 4.222 4.282 . 0 0 "[ . 1 . 2]" 1
307 1 16 LYS QB 1 17 TYR HD1 . . 3.820 3.219 3.172 3.308 . 0 0 "[ . 1 . 2]" 1
308 1 16 LYS QB 1 17 TYR HE1 . . 4.740 4.737 4.687 4.744 0.004 3 0 "[ . 1 . 2]" 1
309 1 16 LYS QD 1 17 TYR HD1 . . 5.330 4.545 3.665 4.947 . 0 0 "[ . 1 . 2]" 1
310 1 16 LYS QD 1 17 TYR HE1 . . 5.340 4.977 3.843 5.341 0.001 6 0 "[ . 1 . 2]" 1
311 1 16 LYS QE 1 17 TYR HE1 . . 5.340 4.738 3.231 5.341 0.001 18 0 "[ . 1 . 2]" 1
312 1 16 LYS QG 1 17 TYR HD1 . . 4.560 4.199 3.917 4.363 . 0 0 "[ . 1 . 2]" 1
313 1 16 LYS QG 1 17 TYR HE1 . . 5.250 5.221 4.762 5.252 0.002 1 0 "[ . 1 . 2]" 1
314 1 17 TYR H 1 17 TYR HB2 . . 3.380 2.168 2.152 2.188 . 0 0 "[ . 1 . 2]" 1
315 1 17 TYR H 1 17 TYR HB3 . . 3.750 3.479 3.463 3.497 . 0 0 "[ . 1 . 2]" 1
316 1 17 TYR H 1 17 TYR HD1 . . 3.850 2.591 2.464 2.773 . 0 0 "[ . 1 . 2]" 1
317 1 17 TYR H 1 17 TYR HE1 . . 5.110 4.964 4.853 5.113 0.003 16 0 "[ . 1 . 2]" 1
318 1 17 TYR H 1 18 GLY H . . 3.110 2.832 2.598 2.949 . 0 0 "[ . 1 . 2]" 1
319 1 17 TYR H 1 18 GLY HA2 . . 5.500 5.144 4.873 5.427 . 0 0 "[ . 1 . 2]" 1
320 1 17 TYR H 1 18 GLY HA3 . . 5.500 5.294 5.094 5.435 . 0 0 "[ . 1 . 2]" 1
321 1 17 TYR HB2 1 17 TYR HD1 . . 3.140 2.497 2.434 2.538 . 0 0 "[ . 1 . 2]" 1
322 1 17 TYR HB2 1 17 TYR HE1 . . 4.910 4.714 4.681 4.736 . 0 0 "[ . 1 . 2]" 1
323 1 17 TYR HB2 1 18 GLY H . . 4.220 2.659 2.512 2.801 . 0 0 "[ . 1 . 2]" 1
324 1 17 TYR HB3 1 17 TYR HD2 . . 3.220 2.378 2.351 2.428 . 0 0 "[ . 1 . 2]" 1
325 1 17 TYR HB3 1 18 GLY H . . 5.080 2.946 2.733 3.165 . 0 0 "[ . 1 . 2]" 1
326 1 17 TYR HD1 1 18 GLY H . . 4.930 4.808 4.756 4.846 . 0 0 "[ . 1 . 2]" 1
327 1 17 TYR HD2 1 18 GLY H . . 5.500 5.224 5.044 5.394 . 0 0 "[ . 1 . 2]" 1
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